#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231476.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2231476_Fobs loop_ _publ_author_name 'Betz, Richard' 'Gerber, Thomas' 'Hosten, Eric' _publ_section_title ; 3-Hydroxy-2-(hydroxymethyl)pyridinium chloride ; _journal_coeditor_code FY2019 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2348 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.895 _cell_angle_beta 68.634 _cell_angle_gamma 86.801 _cell_length_a 6.8490 _cell_length_b 7.1376 _cell_length_c 7.9675 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file fy2019Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba291_s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 1.66 0.62 0.08 o 4 0 0 1274.50 1352.35 12.12 o 5 0 0 3.28 3.68 0.18 o 6 0 0 97.21 96.41 1.09 o 7 0 0 26.63 24.63 0.76 o 8 0 0 6.59 4.08 0.47 o -8 1 0 15.59 16.26 0.72 o -7 1 0 99.86 96.25 1.89 o -6 1 0 142.48 148.57 1.99 o -5 1 0 193.42 206.50 2.23 o -4 1 0 476.98 486.19 4.52 o -3 1 0 295.62 332.11 2.74 o -2 1 0 573.91 600.14 5.18 o -1 1 0 504.61 466.33 4.03 o 0 1 0 0.61 -0.04 0.04 o 1 1 0 448.81 421.41 3.45 o 2 1 0 779.60 804.23 6.76 o 3 1 0 154.24 178.54 1.67 o 4 1 0 558.35 565.19 5.20 o 5 1 0 113.00 121.50 1.20 o 6 1 0 147.29 148.46 1.77 o 7 1 0 65.03 62.37 1.62 o 8 1 0 17.06 15.81 0.93 o -8 2 0 29.78 34.24 0.99 o -7 2 0 5.92 6.10 0.74 o -6 2 0 49.59 50.96 0.86 o -5 2 0 62.25 61.29 0.70 o -4 2 0 0.70 0.62 0.11 o -3 2 0 162.10 147.41 1.24 o -2 2 0 199.06 206.94 1.78 o -1 2 0 47.37 44.33 0.40 o 0 2 0 610.33 682.98 5.75 o 1 2 0 76.09 73.08 0.67 o 2 2 0 195.67 199.60 1.77 o 3 2 0 111.67 110.48 1.05 o 4 2 0 1.78 1.19 0.14 o 5 2 0 49.12 48.27 0.62 o 6 2 0 36.50 36.45 0.66 o 7 2 0 4.39 3.90 0.44 o 8 2 0 16.40 17.87 0.80 o -8 3 0 10.22 10.29 0.96 o -7 3 0 2.21 2.16 0.39 o -6 3 0 122.99 129.21 1.98 o -5 3 0 0.09 0.19 0.19 o -4 3 0 489.75 512.17 4.56 o -3 3 0 32.69 33.43 0.36 o -2 3 0 716.54 757.17 6.52 o -1 3 0 127.14 124.37 1.07 o 0 3 0 233.58 283.58 2.88 o 1 3 0 45.08 41.83 0.52 o 2 3 0 0.14 1.31 0.13 o 3 3 0 12.26 14.05 0.40 o 4 3 0 13.21 11.35 0.29 o 5 3 0 58.96 62.17 0.77 o 6 3 0 0.05 -0.11 0.25 o 7 3 0 46.57 49.59 1.21 o -7 4 0 3.22 2.72 0.33 o -6 4 0 21.81 23.17 0.59 o -5 4 0 1.01 0.86 0.21 o -4 4 0 0.50 0.24 0.15 o -3 4 0 23.10 29.35 0.49 o -2 4 0 165.59 158.09 1.79 o -1 4 0 213.69 248.70 2.53 o 0 4 0 397.60 404.38 4.66 o 1 4 0 548.02 597.08 6.34 o 2 4 0 127.21 127.76 1.43 o 3 4 0 481.01 498.01 5.75 o 4 4 0 0.27 0.55 0.22 o 5 4 0 164.18 161.78 2.14 o 6 4 0 12.76 12.06 0.73 o 7 4 0 22.15 21.96 0.97 o -7 5 0 9.43 9.06 0.58 o -6 5 0 33.89 33.87 0.78 o -5 5 0 2.78 2.62 0.30 o -4 5 0 76.06 77.14 1.11 o -3 5 0 14.48 15.31 0.31 o -2 5 0 25.31 27.25 0.44 o -1 5 0 67.71 70.03 0.80 o 0 5 0 35.34 35.80 0.54 o 1 5 0 49.76 52.73 0.74 o 2 5 0 173.19 162.32 1.97 o 3 5 0 2.24 2.10 0.33 o 4 5 0 106.88 98.69 1.66 o 5 5 0 11.42 13.33 0.52 o 6 5 0 15.20 15.07 0.58 o -6 6 0 9.76 10.49 0.60 o -5 6 0 10.65 11.32 0.46 o -4 6 0 120.44 116.93 1.81 o -3 6 0 26.55 26.83 0.44 o -2 6 0 416.22 391.96 4.07 o -1 6 0 5.63 6.66 0.27 o 0 6 0 524.95 518.24 6.84 o 1 6 0 5.26 4.77 0.26 o 2 6 0 218.64 197.44 2.39 o 3 6 0 14.57 15.33 0.74 o 4 6 0 19.22 18.04 0.56 o 5 6 0 2.91 3.20 0.38 o 6 6 0 0.20 0.18 0.61 o -5 7 0 31.73 31.41 0.89 o -4 7 0 82.22 80.20 1.68 o -3 7 0 15.47 12.38 0.51 o -2 7 0 33.25 30.94 0.55 o -1 7 0 2.77 1.10 0.24 o 0 7 0 5.42 6.07 0.34 o 1 7 0 5.53 3.13 0.62 o 2 7 0 71.75 68.98 1.27 o 3 7 0 24.06 20.01 0.63 o 4 7 0 66.22 64.44 1.25 o 5 7 0 31.54 29.67 1.27 o -4 8 0 10.61 11.62 0.75 o -3 8 0 12.81 13.74 0.59 o -2 8 0 51.18 47.96 1.06 o -1 8 0 3.42 2.74 0.38 o 0 8 0 54.83 53.74 1.06 o 1 8 0 1.70 1.86 0.34 o 2 8 0 10.11 8.79 0.50 o 3 8 0 5.64 6.22 0.87 o -1 9 0 15.99 17.65 0.83 o 0 9 0 3.90 6.78 0.61 o 1 9 0 5.52 5.63 0.59 o -2 -8 1 59.05 58.67 1.17 o -1 -8 1 6.91 6.74 0.44 o 0 -8 1 101.88 107.59 2.59 o 1 -8 1 0.44 0.85 0.34 o 2 -8 1 47.96 50.81 1.11 o 3 -8 1 4.25 4.84 0.41 o 4 -8 1 1.47 1.78 0.51 o -4 -7 1 27.40 27.95 0.78 o -3 -7 1 12.53 12.43 0.57 o -2 -7 1 18.28 19.67 0.61 o -1 -7 1 51.51 45.07 0.79 o 0 -7 1 2.05 1.71 0.26 o 1 -7 1 45.73 39.84 0.71 o 2 -7 1 53.49 51.47 1.07 o 3 -7 1 8.85 7.35 0.43 o 4 -7 1 62.50 63.55 1.10 o 5 -7 1 0.05 0.47 0.38 o -5 -6 1 26.24 24.84 1.23 o -4 -6 1 3.05 3.49 0.38 o -3 -6 1 30.36 29.25 0.74 o -2 -6 1 14.82 15.56 0.42 o -1 -6 1 2.17 1.79 0.26 o 0 -6 1 36.46 42.78 0.73 o 1 -6 1 18.28 19.08 0.35 o 2 -6 1 2.70 3.73 0.20 o 3 -6 1 33.52 34.11 0.59 o 4 -6 1 22.56 22.42 0.55 o 5 -6 1 7.32 8.12 0.47 o 6 -6 1 53.00 54.17 1.21 o -6 -5 1 16.42 16.15 0.61 o -5 -5 1 0.10 0.17 0.33 o -4 -5 1 64.64 60.29 1.13 o -3 -5 1 21.60 22.15 0.52 o -2 -5 1 37.35 35.51 0.59 o -1 -5 1 57.84 56.99 0.80 o 0 -5 1 15.81 15.33 0.36 o 1 -5 1 21.81 20.71 0.43 o 2 -5 1 146.42 143.32 1.54 o 3 -5 1 3.62 3.01 0.17 o 4 -5 1 118.86 116.24 1.54 o 5 -5 1 29.49 26.79 0.51 o 6 -5 1 23.45 22.58 0.56 o 7 -5 1 16.13 17.99 0.71 o -6 -4 1 10.41 10.65 0.50 o -5 -4 1 16.15 16.37 0.49 o -4 -4 1 2.27 2.28 0.46 o -3 -4 1 0.21 0.17 0.22 o -2 -4 1 131.65 117.07 1.45 o -1 -4 1 148.16 154.38 1.84 o 0 -4 1 339.22 316.54 3.66 o 1 -4 1 569.06 587.78 6.28 o 2 -4 1 111.94 102.35 0.93 o 3 -4 1 523.50 524.95 4.83 o 4 -4 1 0.79 1.31 0.18 o 5 -4 1 178.35 176.77 2.16 o 6 -4 1 23.24 24.29 0.50 o 7 -4 1 23.22 23.74 0.77 o 8 -4 1 10.14 9.29 1.11 o -7 -3 1 0.04 -0.26 0.45 o -6 -3 1 58.44 57.31 0.97 o -5 -3 1 31.94 30.83 0.81 o -4 -3 1 218.98 218.97 2.33 o -3 -3 1 271.22 274.41 2.66 o -2 -3 1 308.34 317.76 3.05 o -1 -3 1 667.81 680.94 6.93 o 0 -3 1 134.37 163.44 1.52 o 1 -3 1 402.97 411.51 3.56 o 2 -3 1 1.11 0.13 0.07 o 3 -3 1 33.53 34.68 0.40 o 4 -3 1 10.97 9.59 0.28 o 5 -3 1 11.43 9.84 0.30 o 6 -3 1 3.18 3.06 0.27 o 7 -3 1 22.67 23.25 1.01 o 8 -3 1 21.31 21.19 0.77 o -7 -2 1 4.27 4.56 0.61 o -6 -2 1 2.97 2.61 0.29 o -5 -2 1 33.85 34.12 0.45 o -4 -2 1 65.42 64.70 0.80 o -3 -2 1 35.17 31.44 0.44 o -2 -2 1 701.29 689.16 7.45 o -1 -2 1 11.49 11.53 0.24 o 0 -2 1 1308.30 1374.65 12.51 o 1 -2 1 286.19 278.99 2.31 o 2 -2 1 436.49 430.58 3.97 o 3 -2 1 160.90 154.67 1.68 o 4 -2 1 0.56 0.33 0.13 o 5 -2 1 24.70 23.53 0.39 o 6 -2 1 38.69 42.15 0.73 o 7 -2 1 0.02 0.04 0.27 o 8 -2 1 17.97 18.73 0.74 o -8 -1 1 9.36 11.46 1.32 o -7 -1 1 20.66 21.96 0.77 o -6 -1 1 77.87 78.98 1.15 o -5 -1 1 6.50 6.80 0.26 o -4 -1 1 225.07 211.23 2.22 o -3 -1 1 5.05 6.16 0.34 o -2 -1 1 82.71 79.02 0.85 o -1 -1 1 72.07 91.31 0.86 o 0 -1 1 469.90 484.51 4.44 o 1 -1 1 77.08 94.03 0.85 o 2 -1 1 1233.01 1267.97 14.39 o 3 -1 1 2.90 1.36 0.09 o 4 -1 1 531.01 557.80 6.02 o 5 -1 1 8.19 6.84 0.21 o 6 -1 1 74.02 76.86 1.11 o 7 -1 1 0.02 0.02 0.26 o 8 -1 1 0.11 0.24 0.39 o -8 0 1 18.76 18.90 1.86 o -7 0 1 33.13 33.77 0.94 o -6 0 1 25.19 24.37 0.83 o -5 0 1 142.36 148.93 1.62 o -4 0 1 2.93 3.36 0.22 o -3 0 1 271.27 281.72 3.39 o -2 0 1 17.67 12.96 0.19 o -1 0 1 344.38 330.91 2.97 o 0 0 1 24.87 17.96 0.19 o 1 0 1 62.23 47.10 1.81 o 2 0 1 890.36 904.07 8.76 o 3 0 1 6.29 3.44 0.10 o 4 0 1 1058.57 1090.22 9.34 o 5 0 1 0.06 0.23 0.06 o 6 0 1 646.24 663.78 14.01 o 7 0 1 8.45 8.34 0.39 o 8 0 1 241.29 227.14 4.08 o -8 1 1 1.22 1.23 0.45 o -7 1 1 0.01 0.25 0.39 o -6 1 1 35.82 33.60 0.80 o -5 1 1 30.00 29.27 0.53 o -4 1 1 63.77 57.95 0.85 o -3 1 1 304.66 305.39 3.37 o -2 1 1 2.63 2.44 0.09 o -1 1 1 851.96 866.94 8.31 o 0 1 1 841.40 885.72 6.96 o 1 1 1 523.06 546.27 4.27 o 2 1 1 1603.51 1598.11 28.21 o 3 1 1 66.36 73.15 0.64 o 4 1 1 509.04 507.59 4.55 o 5 1 1 0.12 0.50 0.16 o 6 1 1 49.02 50.90 0.63 o 7 1 1 0.10 0.21 0.34 o 8 1 1 0.55 0.33 0.40 o -8 2 1 6.98 8.09 0.58 o -7 2 1 1.80 1.49 0.39 o -6 2 1 0.00 0.09 0.36 o -5 2 1 2.85 2.55 0.23 o -4 2 1 150.49 160.32 2.50 o -3 2 1 18.09 19.33 0.30 o -2 2 1 1235.18 1228.45 10.56 o -1 2 1 502.91 504.58 4.15 o 1 2 1 1049.51 1023.10 9.34 o 2 2 1 764.01 742.43 6.65 o 3 2 1 304.07 285.83 2.54 o 4 2 1 3.85 4.91 0.19 o 5 2 1 17.92 18.33 0.34 o 6 2 1 24.01 24.45 0.40 o 7 2 1 7.13 6.39 0.42 o 8 2 1 10.92 11.76 0.74 o -7 3 1 2.53 2.59 0.43 o -6 3 1 50.27 53.66 1.19 o -5 3 1 7.98 6.79 0.25 o -4 3 1 136.00 134.97 1.50 o -3 3 1 106.99 93.29 1.05 o -2 3 1 36.96 31.47 0.35 o -1 3 1 226.77 218.15 1.95 o 0 3 1 155.93 182.21 1.54 o 1 3 1 29.19 26.63 0.35 o 2 3 1 563.17 588.10 6.95 o 3 3 1 48.16 54.13 0.77 o 4 3 1 326.93 345.20 4.49 o 5 3 1 82.35 87.99 0.94 o 6 3 1 60.13 61.55 0.94 o 7 3 1 32.54 34.10 0.85 o 8 3 1 4.01 3.03 0.50 o -7 4 1 21.81 22.11 0.79 o -6 4 1 0.00 0.10 0.36 o -5 4 1 66.99 67.98 0.95 o -4 4 1 51.40 54.02 0.64 o -3 4 1 70.87 72.05 0.78 o -2 4 1 329.84 342.79 3.36 o -1 4 1 29.69 35.98 0.45 o 0 4 1 410.29 443.84 4.49 o 1 4 1 0.04 0.23 0.14 o 2 4 1 68.07 73.38 1.33 o 3 4 1 1.42 0.52 0.14 o 4 4 1 11.61 9.63 0.33 o 5 4 1 7.07 7.32 0.74 o 6 4 1 40.18 37.53 0.90 o 7 4 1 25.85 25.77 1.57 o -7 5 1 3.55 3.85 0.51 o -6 5 1 50.86 51.34 0.97 o -5 5 1 0.51 0.93 0.29 o -4 5 1 83.93 86.27 1.06 o -3 5 1 22.87 21.17 0.39 o -2 5 1 19.00 19.27 0.42 o -1 5 1 21.26 17.90 0.33 o 0 5 1 45.07 47.24 0.59 o 1 5 1 0.11 0.21 0.18 o 2 5 1 137.56 132.83 1.63 o 3 5 1 28.10 30.34 0.85 o 4 5 1 56.43 54.06 0.92 o 5 5 1 40.88 42.33 1.32 o 6 5 1 2.41 2.25 0.44 o 7 5 1 12.99 12.55 0.83 o -6 6 1 0.19 -0.37 0.39 o -5 6 1 10.05 10.94 0.48 o -4 6 1 16.56 15.13 0.51 o -3 6 1 5.98 4.83 0.26 o -2 6 1 50.61 50.24 0.69 o -1 6 1 5.83 7.31 0.27 o 0 6 1 19.51 21.57 0.39 o 1 6 1 40.36 43.48 0.58 o 2 6 1 18.18 17.34 0.38 o 3 6 1 29.28 31.08 0.72 o 4 6 1 102.34 99.25 1.70 o 5 6 1 1.99 1.93 0.35 o 6 6 1 82.53 85.45 2.25 o -5 7 1 2.22 2.77 0.36 o -4 7 1 0.49 0.58 0.32 o -3 7 1 33.35 33.16 0.83 o -2 7 1 44.94 41.60 0.84 o -1 7 1 71.48 65.98 0.99 o 0 7 1 182.42 183.48 2.37 o 1 7 1 41.59 37.39 0.60 o 2 7 1 218.62 205.92 4.23 o 3 7 1 6.58 5.49 0.38 o 4 7 1 84.26 81.05 1.72 o 5 7 1 0.52 -0.06 0.36 o -4 8 1 13.01 14.52 0.57 o -3 8 1 0.51 0.66 0.32 o -2 8 1 43.54 44.81 1.03 o -1 8 1 6.12 6.39 0.37 o 0 8 1 28.41 30.45 0.73 o 1 8 1 23.34 23.90 0.66 o 2 8 1 0.18 0.05 0.31 o 3 8 1 13.82 12.59 0.53 o 4 8 1 12.97 12.49 0.84 o -2 9 1 0.43 0.51 0.49 o -1 9 1 4.00 3.89 0.55 o 0 9 1 14.05 14.95 0.60 o 1 9 1 0.40 0.07 0.71 o 2 9 1 33.98 37.21 0.88 o -1 -8 2 8.97 11.28 0.79 o 0 -8 2 13.60 14.84 0.79 o 1 -8 2 42.27 45.47 1.05 o 2 -8 2 0.01 0.75 0.36 o 3 -8 2 40.06 41.92 1.30 o -3 -7 2 17.18 18.23 0.67 o -2 -7 2 4.14 4.57 0.39 o -1 -7 2 28.19 28.42 0.72 o 0 -7 2 17.02 17.02 0.48 o 1 -7 2 3.40 3.42 0.35 o 2 -7 2 63.84 60.47 1.21 o 3 -7 2 9.95 10.35 0.50 o 4 -7 2 36.88 37.38 0.88 o 5 -7 2 26.03 26.43 0.83 o -4 -6 2 34.98 34.24 0.84 o -3 -6 2 0.02 0.13 0.31 o -2 -6 2 164.08 155.57 2.52 o -1 -6 2 33.11 32.47 0.64 o 0 -6 2 202.18 205.83 2.77 o 1 -6 2 103.30 99.03 1.41 o 2 -6 2 66.87 61.38 1.02 o 3 -6 2 63.06 62.11 1.20 o 4 -6 2 0.39 0.42 0.24 o 5 -6 2 5.01 4.96 0.32 o 6 -6 2 5.05 4.90 0.55 o -5 -5 2 58.00 58.37 1.17 o -4 -5 2 67.41 67.27 1.27 o -3 -5 2 178.85 179.16 2.86 o -2 -5 2 35.56 35.10 0.58 o -1 -5 2 215.38 215.29 2.57 o 0 -5 2 2.85 2.51 0.25 o 1 -5 2 63.76 64.43 0.96 o 2 -5 2 48.26 46.77 0.66 o 3 -5 2 3.12 2.59 0.23 o 4 -5 2 27.37 26.41 0.48 o 5 -5 2 30.50 29.86 0.53 o 6 -5 2 0.09 0.02 0.26 o 7 -5 2 11.55 13.81 0.64 o -6 -4 2 47.48 49.26 1.06 o -5 -4 2 15.25 15.47 0.55 o -4 -4 2 8.45 9.62 0.39 o -3 -4 2 0.21 0.32 0.18 o -2 -4 2 13.98 12.32 0.31 o -1 -4 2 94.61 97.00 1.07 o 0 -4 2 35.77 38.94 0.50 o 1 -4 2 231.68 227.40 2.46 o 2 -4 2 0.68 0.43 0.12 o 3 -4 2 124.19 118.93 1.28 o 4 -4 2 51.88 53.42 0.73 o 5 -4 2 4.68 4.91 0.26 o 6 -4 2 49.50 52.35 0.87 o 7 -4 2 10.59 11.31 0.55 o 8 -4 2 10.03 8.14 1.07 o -6 -3 2 49.37 49.83 0.96 o -5 -3 2 35.72 34.65 0.58 o -4 -3 2 96.32 94.59 1.13 o -3 -3 2 107.46 104.16 1.22 o -2 -3 2 32.06 30.96 0.46 o -1 -3 2 40.58 37.74 0.55 o 0 -3 2 37.57 37.99 0.54 o 1 -3 2 66.05 77.06 0.71 o 2 -3 2 236.61 238.01 2.23 o 3 -3 2 287.42 290.54 2.98 o 4 -3 2 129.13 129.64 1.42 o 5 -3 2 242.14 235.97 2.80 o 6 -3 2 13.09 12.00 0.43 o 7 -3 2 79.05 83.61 1.35 o 8 -3 2 0.04 0.42 0.38 o -7 -2 2 25.04 24.65 0.85 o -6 -2 2 0.03 0.10 0.22 o -5 -2 2 43.10 43.57 1.82 o -4 -2 2 55.59 54.99 0.72 o -3 -2 2 1.98 2.70 0.19 o -2 -2 2 289.24 279.30 3.01 o -1 -2 2 183.99 178.65 2.09 o 0 -2 2 325.59 324.28 2.81 o 1 -2 2 605.25 606.21 5.05 o 2 -2 2 8.29 7.29 0.18 o 3 -2 2 190.59 177.80 1.84 o 4 -2 2 106.15 106.78 1.19 o 5 -2 2 1.40 1.08 0.15 o 6 -2 2 97.15 102.24 1.46 o 7 -2 2 18.74 18.11 0.49 o 8 -2 2 19.03 21.26 0.75 o -7 -1 2 0.11 0.58 0.43 o -6 -1 2 0.11 0.39 0.39 o -5 -1 2 35.85 34.75 0.93 o -4 -1 2 4.31 5.28 0.42 o -3 -1 2 235.80 228.26 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